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ACROSORGANICS-ZINC00152578

MMsINC code: MMs00004635

Type: Neutral
Formula: C7H8N2O
SMILES:   O=C(N)c1ccccc1N
InChI:   InChI=1/C7H8N2O/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H2,9,10)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=38.0903 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 136.154 g/mol  logS: -1.35788  SlogP: 0.3677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00102195  Sterimol/B1: 2.11136  Sterimol/B2: 2.1324  Sterimol/B3: 2.52491
  Sterimol/B4: 6.01464  Sterimol/L: 9.83276 
 
 Surface and Volume Properties
  Accessible surface: 307.396  Positive charged surface: 188.472  Negative charged surface: 118.925  Volume: 131.875
  Hydrophobic surface: 160.721  Hydrophilic surface: 146.675
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.